Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0009-2614(02)01342-8
Title: Novel species for the sulfur zoo: Isomers of S8
Authors: Wong, M.W. 
Steudel, Y.
Steudel, R.
Issue Date: 4-Oct-2002
Citation: Wong, M.W., Steudel, Y., Steudel, R. (2002-10-04). Novel species for the sulfur zoo: Isomers of S8. Chemical Physics Letters 364 (3-4) : 387-392. ScholarBank@NUS Repository. https://doi.org/10.1016/S0009-2614(02)01342-8
Abstract: Ab initio calculations at the G3X(MP2) level have been employed to examine the structures and energies of S8 and H2S6 isomers. A cluster structure with a spiraling chain of 8 atoms (C2 symmetry) lies close in energy (33 kJ mol-1) to the eight-membered crown-S8 global energy minimum. This cluster species is characterized by two three-coordinate atoms and a rectangular arrangement of four sulfur atoms at the formal chain-ends. This unusual cluster geometry can be rationalized in terms of a weak π*-π* bond between the two π* orbitals of the chain-end groups. A low-energy cluster-type structure is also predicted for hexasulfate. © 2002 Elsevier Science B.V. All rights reserved.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/94399
ISSN: 00092614
DOI: 10.1016/S0009-2614(02)01342-8
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